(2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol

C17H32O3Si2 — CID 101344342

IUPAC(2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H](O)[C@]12O[C@H]2C#C[Si](C)(C)C
InChIInChI=1S/C17H32O3Si2/c1-16(2,3)22(7,8)20-15-10-9-13(18)17(15)14(19-17)11-12-21(4,5)6/h13-15,18H,9-10H2,1-8H3/t13-,14-,15+,17+/m0/s1
InChIKeyYZXJXHKXPFYPTQ-LJIGWXMPSA-N
MW340.61 g/mol
LogP3.55
Rot. Bonds2

About (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol

(2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol (PubChem CID 101344342) has the molecular formula C17H32O3Si2 and a molecular weight of 340.61 g/mol. Its IUPAC name is (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol.

Molecular Properties

Compound Name(2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol
PubChem CID101344342
Molecular FormulaC17H32O3Si2
Molecular Weight340.61 g/mol
Exact Mass340.19
IUPAC Name(2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H](O)[C@]12O[C@H]2C#C[Si](C)(C)C
InChIInChI=1S/C17H32O3Si2/c1-16(2,3)22(7,8)20-15-10-9-13(18)17(15)14(19-17)11-12-21(4,5)6/h13-15,18H,9-10H2,1-8H3/t13-,14-,15+,17+/m0/s1
InChIKeyYZXJXHKXPFYPTQ-LJIGWXMPSA-N
XLogP3.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol?
The IUPAC name of (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol (CID 101344342) is (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol.
What is the SMILES notation for (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol?
The canonical SMILES for (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol is CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@H](O)[C@]12O[C@H]2C#C[Si](C)(C)C.
What is the InChIKey of (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol?
The InChIKey is YZXJXHKXPFYPTQ-LJIGWXMPSA-N. The full InChI is InChI=1S/C17H32O3Si2/c1-16(2,3)22(7,8)20-15-10-9-13(18)17(15)14(19-17)11-12-21(4,5)6/h13-15,18H,9-10H2,1-8H3/t13-,14-,15+,17+/m0/s1.
What are the key properties of (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol?
(2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol has a molecular weight of 340.61 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-trimethylsilylethynyl)-1-oxaspiro[2.4]heptan-7-ol is sourced from PubChem (CID 101344342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).